1 Laurence S. Rothman Iouli E. Gordon Harvard-Smithsonian Center for Astrophysics Atomic and Molecular Physics Division Symposium on Laboratory Astrophysics at the CfA Cambridge, USA 20 September 2010 The HITRAN Database

2 PAST

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5 Joseph-Marie Jacquard – 1801 Charles Babbage ~ 1820 HITRAN – 1973 Florida

Molecular Absorption Lambert-Beers Law of Absorption: Radiation Field Matter Coupling

Molecular Absorption  air (p ref,T) =  air (p ref,T ref ) (T ref /T) n Temperature dependence of halfwidth: Partition Sum: Intensity in HITRAN database: (for HITRAN, T ref = 296K)

8 HITRAN Line-by-line Parameters 160-character total Parameter Field size Definition Mol I2 Molecule number Iso I1 Isotopologue no.(1 = most abundant, 2 = second most abundant, …) ν if F12.6 Transition wavenumber in vacuum [cm -1 ] S if E10.3 Intensity [cm -1 /(molecule∙cm K] A if E10.3 Einstein A-coefficient [s -1 ] γ air F5.4 Air-broadened half-width (HWHM) [cm K] γ self F5.4 Self-broadened half-width (HWHM) [cm K] E″ F10.4 Lower-state energy [cm -1 ] n air F4.2 Temperature-dependence coefficient of γ air δ air F8.6 Air pressure-induced shift [cm K] v′, v″ 2A15 Upper and Lower “global” quanta q′, q″ 2A15 Upper and Lower “local” quanta ierr 6I1 Uncertainty indices for ν if, S if, γ air, γ self, n air, δ air iref 6I2 Reference pointers for ν if, S if, γ air, γ self, n air, δ air * A1 Flag for line-coupling algorithm g′, g″ 2F7.1 Upper and Lower statistical weights

9 Level 3 Level 2 JavaHAWKS Software Installers and Documentation Level 1 File Structure of HITRAN Compilation Line- by-line Molecule- by-molecule Global Data Files, Tables, and References Supplemental Cross- sections Alternate HITRAN (line-transition parameters) IR Cross- sections Aerosol Refractive Indices Line Coupling CO 2 data UV

10 Species Currently Covered (line-by-line portion) Molecule # of isotopo- loguesMolecule # of isotopo- loguesMolecule # of isotopo- logues H2OH2O6HCl2COF 2 1 CO 2 8HBr2SF 6 1 O3O3 5HI1H2SH2S3 N2ON2O5ClO2HCOOH1 CO6OCS5HO 2 1 CH 4 3H 2 CO3O1 O2O2 3HOCl2ClON 2 O2 NO3N2N2 1NO + 1 SO 2 2HCN3HOBr2 NO 2 1CH 3 Cl2C2H4C2H4 2 NH 3 2H2O2H2O2 1CH 3 OH1 HNO 3 1C2H2C2H2 2CH 3 Br2 OH3C2H6C2H6 1CH 3 CN1 HF1PH 3 1CF Isotopologues

11 Species Currently Covered (IR Cross-sections) MoleculeNameMoleculeName SF 6 Sulfur hexafluorideCHClFCF 3 HCFC-124 ClON 2 OChlorine nitrateCH 3 CCl 2 FHCFC-141b CCl 4 Carbon TetrachlorideCH 3 CClF 2 HCFC-142b N2O5N2O5 Dinitrogen pentoxideCHCl 2 CF 2 CF 3 HCFC-225ca HNO 4 Peroxynitric acidCClF 2 CF 2 CHClFHCFC-225cb C2F6C2F6 CFC-116CH 2 F 2 HFC-32 CCl 3 FCFC-11CHF 2 CF 3 HFC-125 CCl 2 F 2 CFC-12CHF 2 HFC-134 CClF 3 CFC-13CFH 2 CF 3 HFC-134a CF 4 CFC-14CF 3 CH 3 HFC-143a C 2 Cl 2 F 3 CFC-113CH 3 CHF 2 HFC-152a C 2 Cl 2 F 4 CFC-114SF 5 CF 3 Trifluoromethyl sulfur pentafluoride C 2 ClF 5 CFC-115CH 3 C(O)OONO 2 PAN CHCl 2 FHCFC-21CH 3 CNMethyl cyanide CHClF 2 HCFC-22C6H6C6H6 Benzene CHCl 2 CF 3 HCFC-123

HITRAN evolution 1995 HITRAN law? HITEMP2010 has transitions!!!!!

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14  Global fit  new 1.7 μm 2.3 μm Methane Challenge

15 IUPAC Water-Vapor Task Collect all kinds of original information about the high-resolution spectroscopy of the water molecule Distributed Information System Provide active storage of these data and related metadata Deliver information to users in different forms via the Internet

16 IUPAC vs HITRAN Ro-vibrational levels for H 2 17 O

17 Some Sources of Errors in the HITRAN Database Measurement –Calibration –Resolution –Photometric accuracy –Pressure, temperature, stability, … –Methods of analysis –Identification of lines Theory –Perturbations –Line shapes –Lack of convergence –Limit of basis sets Units Transcription

18 ►More temperature-pressure sets of cross-sections (IR and UV) ►Improved database structure (IUPAC paradigm) ►High-temperature parameters (HITEMP) ►Molecules for astrophysics applications ►Refined line-shape parameters ►Additional line-mixing algorithms ►Collision-Induced Absorption bands Improvements and Enhancements to theCompilationbeing considered Improvements and Enhancements to the Compilation being considered

19 Access web site: - Gives instructions for accessing compilation (free) - Updates - Documentation - Links to related databases - HITRAN facts - Related conferences

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21 JavaHAWKS JavaHAWKS Java version of HITRAN Atmospheric WorKStation Functions to manipulate and filter the HITRAN and associated molecular spectroscopic databases Internet access to HITRAN and other related databases Links to abstracts that are the sources for HITRAN parameters Access to archival HITRAN documentation Plotting of line-by-line files and cross-section files

22 HITRAN International Advisory Committee

24 CClF 3 (CFC-13) CCl 2 F 2 (CFC-12) CF 4 (CFC-14) SF 6 Typical Cross-section files

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